Group 16 substitution effects on the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers: A relativistic self-interaction corrected real-space TDDFT study

Key Points

• This research aims to investigate how Group 16 substitutions affect the electronic and optical properties of 1-dimensional conjugated heterocycle oligomers.
• Employed first-principles calculations
• Used time-dependent density functional theory (TDDFT)
• Incorporated scalar and spin-orbit relativistic corrections
• Applied self-interaction corrections in real-space
• Identified significant changes in electronic characteristics due to Group 16 substitutions
• Observed distinct optical responses correlated with substitution effects
• Revealed the importance of relativistic corrections in accurate property predictions